(1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid

C9H11F3O2 — CID 66824277

IUPAC(1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=CC(F)(F)F)[C@@H]1C(=O)O
InChIInChI=1S/C9H11F3O2/c1-8(2)5(6(8)7(13)14)3-4-9(10,11)12/h3-6H,1-2H3,(H,13,14)/t5?,6-/m1/s1
InChIKeyNEWUEEGNRXFZAP-PRJDIBJQSA-N
MW208.18 g/mol
LogP2.46
Rot. Bonds2

About (1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid

(1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 66824277) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID66824277
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name(1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=CC(F)(F)F)[C@@H]1C(=O)O
InChIInChI=1S/C9H11F3O2/c1-8(2)5(6(8)7(13)14)3-4-9(10,11)12/h3-6H,1-2H3,(H,13,14)/t5?,6-/m1/s1
InChIKeyNEWUEEGNRXFZAP-PRJDIBJQSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid (CID 66824277) is (1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid is CC1(C)C(C=CC(F)(F)F)[C@@H]1C(=O)O.
What is the InChIKey of (1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is NEWUEEGNRXFZAP-PRJDIBJQSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-8(2)5(6(8)7(13)14)3-4-9(10,11)12/h3-6H,1-2H3,(H,13,14)/t5?,6-/m1/s1.
What are the key properties of (1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid?
(1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 208.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66824277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).